ALFAAESAR-ZINC02572190

MMsINC code: MMs00023954

• Type: Neutral
• Formula: C₇H₇S₂-
• SMILES: S(C)c1ccc([S-])cc1
• InChI: InChI=1/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3/p-1

Potential Energy
Epot(MMFF94)=12.2581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.265 g/mol
• logS: -3.55806
• SlogP: 2.3143
• Reactive groups: 0

Topological Properties

• Globularity: 0.018546
• Sterimol/B1: 2.38125
• Sterimol/B2: 2.38177
• Sterimol/B3: 3.86468
• Sterimol/B4: 4.01768
• Sterimol/L: 11.8914

Surface and Volume Properties

• Accessible surface: 335.223
• Positive charged surface: 125.4
• Negative charged surface: 209.823
• Volume: 150.375
• Hydrophobic surface: 219.212
• Hydrophilic surface: 116.011

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1